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Due to its high accuracy, modeling of materials properties from quantum mechanical first-principles methods has proven to be very successful. These sophisticated methods, which in essence solve the Schrodinger wave equation for electrons in a solid, are now in the form of large and in some cases freely available computer codes. We use these codes to investigate electronic and catalytic properties of transition metal dichalcogenides which can potentially be used as catalysts for hydrogen evolution (or formation). This is the reaction in which H2 gas is formed by reacting on the surface. H2 can then be stored as a fuel for production of electricity by using a fuel cell for example. Transition metal dichalcogenides such as MoS2 or WS2 have surface with catalytic properties sometimes as efficient as platinum, which is one of the most expensive materials. So improving further their catalytic properties can allow us to replace the very expensive platinum catalyst by a much cheaper material, leading thereby to a cheaper production of clean fuels.
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